4-cyano-N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 357452
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(C(=O)N(CCc2c[nH]c3c2cccc3)C2CCCCC2)[nH]cc(c1)C#N
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N(C1CCCCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H24N4O/c23-13-16-12-21(24-14-16)22(27)26(18-6-2-1-3-7-18)11-10-17-15-25-20-9-5-4-8-19(17)20/h4-5,8-9,12,14-15,18,24-25H,1-3,6-7,10-11H2
• InChIKey: YJKRALJINQKIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-cyano-N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
• Synonyms: 4-cyano-N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1489725
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0383854
• LogD (pH = 7.4): 4.038312
• Log P: 4.0383863
• Molar Refractivity: 106.756 cm^3
• Polarizability: 41.522675 Å^3
• Polar Surface Area: 75.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.39
• LOG S: -4.99
• Polar Surface Area: 75.68 Å^2
• Rotatable Bonds: 5